N-(bromomethyl)-1-(2-chloro-5-fluoro-4-methylphenyl)-N-methylmethanamine

C10H12BrClFN — CID 115262157

IUPACN-(bromomethyl)-1-(2-chloro-5-fluoro-4-methylphenyl)-N-methylmethanamine
SMILESCc1cc(Cl)c(CN(C)CBr)cc1F
InChIInChI=1S/C10H12BrClFN/c1-7-3-9(12)8(4-10(7)13)5-14(2)6-11/h3-4H,5-6H2,1-2H3
InChIKeyRHJNHEBSUMBNMQ-UHFFFAOYSA-N
MW280.57 g/mol
LogP3.57
Rot. Bonds3

About N-(bromomethyl)-1-(2-chloro-5-fluoro-4-methylphenyl)-N-methylmethanamine

N-(bromomethyl)-1-(2-chloro-5-fluoro-4-methylphenyl)-N-methylmethanamine (PubChem CID 115262157) has the molecular formula C10H12BrClFN and a molecular weight of 280.57 g/mol. Its IUPAC name is N-(bromomethyl)-1-(2-chloro-5-fluoro-4-methylphenyl)-N-methylmethanamine.

Molecular Properties

Compound NameN-(bromomethyl)-1-(2-chloro-5-fluoro-4-methylphenyl)-N-methylmethanamine
PubChem CID115262157
Molecular FormulaC10H12BrClFN
Molecular Weight280.57 g/mol
Exact Mass278.98
IUPAC NameN-(bromomethyl)-1-(2-chloro-5-fluoro-4-methylphenyl)-N-methylmethanamine
SMILESCc1cc(Cl)c(CN(C)CBr)cc1F
InChIInChI=1S/C10H12BrClFN/c1-7-3-9(12)8(4-10(7)13)5-14(2)6-11/h3-4H,5-6H2,1-2H3
InChIKeyRHJNHEBSUMBNMQ-UHFFFAOYSA-N
XLogP3.57
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.57
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

N'-[(2-chloro-5-fluoro-4-methylphenyl)methyl]-N',2,2-trimethylpropane-1,3-diamine
CID 117045150
3-[(2-chloro-5-fluoro-4-methylphenyl)methyl-methylamino]-2,2-dimethylpropanenitrile
CID 115234184
4-[(2-chloro-5-fluoro-4-methylphenyl)methyl-methylamino]butanoic acid
CID 117045167
1-chloro-4-fluoro-2-(fluoromethyl)-5-methylbenzene
CID 131118728
2-[(2-chloro-5-fluoro-4-methylphenyl)methyl-methylamino]propanenitrile
CID 115130338
2-[(2-chloro-5-fluoro-4-methylphenyl)methyl-methylamino]-2-methylpropan-1-ol
CID 115133504
N-[(4-chloro-5-fluoro-2-methylphenyl)methyl]-N-methylhydroxylamine
CID 84777598
3-amino-1-[(2-chloro-5-fluoro-4-methylphenyl)methyl]-1-methylurea
CID 115192854
N-[(2-chloro-5-fluoro-4-methylphenyl)methyl]-N-methyl-2-pyrrolidin-3-ylethanamine
CID 117045174
1-(bromomethyl)-4-chloro-5-fluoro-2-methylbenzene
CID 130777933
(2-chloro-5-fluoro-4-methylphenyl)methylhydrazine
CID 116932376
N-(bromomethyl)-1-(2,5-difluoro-4-methoxyphenyl)-N-methylmethanamine
CID 115262117

Frequently Asked Questions

What is the IUPAC name of N-(bromomethyl)-1-(2-chloro-5-fluoro-4-methylphenyl)-N-methylmethanamine?
The IUPAC name of N-(bromomethyl)-1-(2-chloro-5-fluoro-4-methylphenyl)-N-methylmethanamine (CID 115262157) is N-(bromomethyl)-1-(2-chloro-5-fluoro-4-methylphenyl)-N-methylmethanamine.
What is the SMILES notation for N-(bromomethyl)-1-(2-chloro-5-fluoro-4-methylphenyl)-N-methylmethanamine?
The canonical SMILES for N-(bromomethyl)-1-(2-chloro-5-fluoro-4-methylphenyl)-N-methylmethanamine is Cc1cc(Cl)c(CN(C)CBr)cc1F.
What is the InChIKey of N-(bromomethyl)-1-(2-chloro-5-fluoro-4-methylphenyl)-N-methylmethanamine?
The InChIKey is RHJNHEBSUMBNMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrClFN/c1-7-3-9(12)8(4-10(7)13)5-14(2)6-11/h3-4H,5-6H2,1-2H3.
What are the key properties of N-(bromomethyl)-1-(2-chloro-5-fluoro-4-methylphenyl)-N-methylmethanamine?
N-(bromomethyl)-1-(2-chloro-5-fluoro-4-methylphenyl)-N-methylmethanamine has a molecular weight of 280.57 g/mol, XLogP of 3.57, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(bromomethyl)-1-(2-chloro-5-fluoro-4-methylphenyl)-N-methylmethanamine is sourced from PubChem (CID 115262157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).